GENERAL INFO

Title: 000242019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -727.743610490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5606 1.7723 -0.6169 1.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1006 -85.8570 -84.6154 -1.4675 -1.2895 -5.5264

JOB |

Energies

Energy Value Units
SCF Done: -727.743566080 Eh
Zero-point correction 0.243180 Eh
Thermal correction to Energy 0.260544 Eh
Thermal correction to Enthalpy 0.261488 Eh
Thermal correction to Gibbs Free Energy 0.194432 Eh
Sum of electronic and zero-point Energies -727.500387 Eh
Sum of electronic and thermal Energies -727.483022 Eh
Sum of electronic and thermal Enthalpies -727.482078 Eh
Sum of electronic and thermal Free Energies -727.549134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4844 0.8059 -1.7186 1.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8556 -91.1396 -80.7407 -0.0550 -0.2064 1.4688

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